methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate

C19H19NO6 — CID 7269202

IUPACmethyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO6/c1-9-5-12-17(18(22)16(9)19(23)24-2)11(7-15(21)20-12)10-3-4-13-14(6-10)26-8-25-13/h3-4,6,9,11,16H,5,7-8H2,1-2H3,(H,20,21)/t9-,11-,16+/m1/s1
InChIKeyUXEIMEAPZOWINK-RDGWCUKFSA-N
MW357.36 g/mol
LogP1.67
Rot. Bonds2

About methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate

methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (PubChem CID 7269202) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
PubChem CID7269202
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Namemethyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C19H19NO6/c1-9-5-12-17(18(22)16(9)19(23)24-2)11(7-15(21)20-12)10-3-4-13-14(6-10)26-8-25-13/h3-4,6,9,11,16H,5,7-8H2,1-2H3,(H,20,21)/t9-,11-,16+/m1/s1
InChIKeyUXEIMEAPZOWINK-RDGWCUKFSA-N
XLogP1.67
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 11892814
methyl (6R,8R,9R)-6-(1,3-benzodioxol-5-yl)-9-methyl-7-oxo-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepine-8-carboxylate
CID 11879921
methyl 4-(4-hydroxy-3-methoxyphenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 3239250
3-O-ethyl 6-O-methyl (4S,6R,7R)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667443
methyl (4S,6R,7R)-7-methyl-4-(3-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7098734
methyl (4R,6S,7R)-4-(3-chlorophenyl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 7443642
6-O-methyl 3-O-propyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51667481
3-O-cyclopentyl 6-O-methyl (4R,6S,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28906271
3-O-(2-ethoxyethyl) 6-O-methyl (4R,6R,7S)-4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 28698638
methyl (4R,6R,7R)-7-methyl-4-(2-methylphenyl)-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate
CID 40645308
dimethyl 4-(1,3-benzodioxol-5-yl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3,6-dicarboxylate
CID 91201505
methyl 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 5229101

Frequently Asked Questions

What is the IUPAC name of methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The IUPAC name of methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate (CID 7269202) is methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate.
What is the SMILES notation for methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The canonical SMILES for methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(=O)C[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
The InChIKey is UXEIMEAPZOWINK-RDGWCUKFSA-N. The full InChI is InChI=1S/C19H19NO6/c1-9-5-12-17(18(22)16(9)19(23)24-2)11(7-15(21)20-12)10-3-4-13-14(6-10)26-8-25-13/h3-4,6,9,11,16H,5,7-8H2,1-2H3,(H,20,21)/t9-,11-,16+/m1/s1.
What are the key properties of methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate?
methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,6S,7R)-4-(1,3-benzodioxol-5-yl)-7-methyl-2,5-dioxo-1,3,4,6,7,8-hexahydroquinoline-6-carboxylate is sourced from PubChem (CID 7269202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).